PublicaciĂłn:
CRYSTAL GROWTH OF BCC TITANIUM FROM THE MELT AND INTERFACIAL PROPERTIES: A MOLECULAR DYNAMICS SIMULATION STUDY

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dc.creatorROBERTO EDUARDO ROZAS CÁRDENAS
dc.date2021
dc.date.accessioned2025-01-10T15:21:40Z
dc.date.available2025-01-10T15:21:40Z
dc.date.issued2021
dc.description.abstractTHE CRYSTAL GROWTH KINETICS AND INTERFACIAL PROPERTIES OF TITANIUM (TI) ARE STUDIED USING MOLECULAR DYNAMICS COMPUTER SIMULATION. THE INTERACTIONS BETWEEN THE TI ATOMS ARE MODELED VIA AN EMBEDDED ATOM METHOD POTENTIAL. FIRST, THE FREE SOLIDIFICATION METHOD (FSM) IS USED TO DETERMINE THE MELTING TEMPERATURE TM AT ZERO PRESSURE WHERE THE TRANSITION FROM LIQUID TO BODY-CENTERED CUBIC CRYSTAL OCCURS. FROM THE SIMULATIONS WITH THE FSM, THE KINETIC GROWTH COEFFICIENTS ARE ALSO DETERMINED FOR DIFFERENT ORIENTATIONS OF THE CRYSTAL, ANALYZING HOW THE COUPLING TO THE THERMOSTAT AFFECTS THE ESTIMATES OF THE GROWTH COEFFICIENTS. AT TM, ANISOTROPIC INTERFACIAL STIFFNESSES AND FREE ENERGIES AS WELL AS KINETIC GROWTH COEFFICIENTS ARE DETERMINED FROM CAPILLARY WAVE FLUCTUATIONS. THE SO-OBTAINED GROWTH COEFFICIENTS FROM EQUILIBRIUM FLUCTUATIONS AND WITHOUT THE COUPLING OF THE SYSTEM TO A THERMOSTAT AGREE WELL WITH THOSE EXTRACTED FROM THE FSM CALCULATIONS.
dc.formatapplication/pdf
dc.identifier.doi10.1063/5.0049131
dc.identifier.issn1089-7690
dc.identifier.issn0021-9606
dc.identifier.urihttps://repositorio.ubiobio.cl/handle/123456789/11648
dc.languagespa
dc.publisherJOURNAL OF CHEMICAL PHYSICS
dc.relation.uri10.1063/5.0049131
dc.rightsPUBLICADA
dc.titleCRYSTAL GROWTH OF BCC TITANIUM FROM THE MELT AND INTERFACIAL PROPERTIES: A MOLECULAR DYNAMICS SIMULATION STUDY
dc.typeARTÍCULO
dspace.entity.typePublication
ubb.EstadoPUBLICADA
ubb.Otra ReparticionDEPARTAMENTO DE FISICA
ubb.SedeCONCEPCIÓN
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